6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

C12H18N2O2S — CID 106477601

IUPAC6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C12H18N2O2S/c1-15-8-9-6-12(17)14-11(13-9)7-10-4-2-3-5-16-10/h6,10H,2-5,7-8H2,1H3,(H,13,14,17)
InChIKeyBZEVLYRGOGNQJL-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.40
Rot. Bonds4

About 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477601) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477601
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C12H18N2O2S/c1-15-8-9-6-12(17)14-11(13-9)7-10-4-2-3-5-16-10/h6,10H,2-5,7-8H2,1H3,(H,13,14,17)
InChIKeyBZEVLYRGOGNQJL-UHFFFAOYSA-N
XLogP2.40
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475573
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476074
6-(methoxymethyl)-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106477622
2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477642
6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106477649
2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477680
6-(methoxymethyl)-2-(2-methoxypropyl)-1H-pyrimidine-4-thione
CID 106477712
6-(methoxymethyl)-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106477732
2-(1-ethoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477751
2-(1-ethoxycyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477752
2-[cyclohexyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477792
5-bromo-6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 113839666

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106477601) is 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(CC2CCCCO2)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is BZEVLYRGOGNQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-15-8-9-6-12(17)14-11(13-9)7-10-4-2-3-5-16-10/h6,10H,2-5,7-8H2,1H3,(H,13,14,17).
What are the key properties of 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 254.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).